(1R,5S,6S,7R,8R,11R,13R,17S,18S,19R)-5,7,8,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.05,19.013,18]nonadec-14-ene-4,9,16-trione
PubChem CID: 163075656
Connections displayed (default: 10).
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| Topological Polar Surface Area | 151.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,5S,6S,7R,8R,11R,13R,17S,18S,19R)-5,7,8,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.05,19.013,18]nonadec-14-ene-4,9,16-trione |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C20H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMYJDAYRUWUUAU-PSRPUKNFSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.288 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.782 |
| Compound Name | (1R,5S,6S,7R,8R,11R,13R,17S,18S,19R)-5,7,8,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.05,19.013,18]nonadec-14-ene-4,9,16-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4900986000000005 |
| Inchi | InChI=1S/C20H24O9/c1-7-4-10(21)12(22)17(3)9(7)5-11-18-6-28-16(25)19(26,15(17)18)8(2)20(18,27)13(23)14(24)29-11/h4,8-9,11-13,15,22-23,26-27H,5-6H2,1-3H3/t8-,9-,11-,12-,13+,15-,17-,18-,19-,20+/m1/s1 |
| Smiles | C[C@H]1[C@@]2([C@H](C(=O)O[C@H]3[C@@]24COC(=O)[C@@]1([C@@H]4[C@@]5([C@H](C3)C(=CC(=O)[C@H]5O)C)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralidium Pinnatifidum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bersama Swinnyi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Blainvillea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cheilanthes Marantae (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Geigeria Schinzii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Undulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Helichrysum Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Helichrysum Sutherlandii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Leontice Kiangnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lophocereus Marginatus (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Nemuaron Humboldtii (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Ophryosporus Charua (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pachycereus Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Papaver Radicatum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Pinus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Prosopis Kuntzei (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Pteris Spinulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Stenocereus Thurberi (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients